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authorChristoph Helma <helma@in-silico.ch>2010-06-22 11:34:43 +0200
committerChristoph Helma <helma@in-silico.ch>2010-06-22 11:34:43 +0200
commitb8b51dc05d5dcbfe5ea2b8119878188c72d571b7 (patch)
tree70e5e830aa7f3c55eb24b4f9dda68fbc28c31205 /lib
parentba287d744cdc929df7e3ed3986151b813ddf8fb1 (diff)
parent4902d7d4c2d45ef98d20d5a6269e0dbf3bd01cc4 (diff)
Merge commit 'amaunz/master' into development
Diffstat (limited to 'lib')
-rw-r--r--lib/compound.rb6
1 files changed, 6 insertions, 0 deletions
diff --git a/lib/compound.rb b/lib/compound.rb
index 6ab78e0..7c7c3d8 100644
--- a/lib/compound.rb
+++ b/lib/compound.rb
@@ -69,6 +69,12 @@ module OpenTox
smarts_array.collect{|s| s if match?(s)}.compact
end
+ # AM
+ # Match an array of smarts features, returns (0)1 for (non)matching features at each pos
+ def match_all(smarts_array)
+ smarts_array.collect{|s| match?(s) ? 1 : 0 }
+ end
+
def sdf2inchi(sdf)
obconversion(sdf,'sdf','inchi')
end